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Modern valence bond representations of CASSCF wavefunctions

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JournalTHEORETICA CHIMICA ACTA
DatePublished - Jun 1996
Issue number6
Volume93
Number of pages24
Pages (from-to)343-366
Original languageEnglish

Abstract

Exact transformations of ''N electrons in N orbitals'' CASSCF structure spaces are examined that lead to modern valence bond representations, in which the total wavefunction is dominated by covalent structures built from a common product of nonorthogonal orbitals. The resulting descriptions of the electronic structure may be compared directly with those that arise in the spin-coupled (or full-GVB) approach. Using singlet methylene, methane and ozone as representative examples, various overlap-based and energy-based criteria are investigated for generating modern VB representations of ''N in N'' CASSCF wavefunctions, which we denote CASVB.

    Research areas

  • CASSCF, spin-coupled, VB, CASVB, MOLECULAR ELECTRONIC WAVEFUNCTIONS, WAVE-FUNCTIONS, FORS MODEL, ATOMS, CONVERGENCE, 1,3-DIPOLES, METHYLENE, ORBITALS, SPACE, CH2

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